1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine

C16H17N — CID 131966613

IUPAC1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine
SMILES[H]/N=C(\C)[C@]12C=CC=CC1C=C[C@@H]1C=CC=CC12
InChIInChI=1S/C16H17N/c1-12(17)16-11-5-4-7-14(16)10-9-13-6-2-3-8-15(13)16/h2-11,13-15,17H,1H3/b17-12+/t13-,14?,15?,16+/m0/s1
InChIKeyFXLKGVAMXNOOCB-GIYDWZILSA-N
MW223.32 g/mol
LogP3.68
Rot. Bonds1

About 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine

1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine (PubChem CID 131966613) has the molecular formula C16H17N and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine.

Molecular Properties

Compound Name1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine
PubChem CID131966613
Molecular FormulaC16H17N
Molecular Weight223.32 g/mol
Exact Mass223.14
IUPAC Name1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine
SMILES[H]/N=C(\C)[C@]12C=CC=CC1C=C[C@@H]1C=CC=CC12
InChIInChI=1S/C16H17N/c1-12(17)16-11-5-4-7-14(16)10-9-13-6-2-3-8-15(13)16/h2-11,13-15,17H,1H3/b17-12+/t13-,14?,15?,16+/m0/s1
InChIKeyFXLKGVAMXNOOCB-GIYDWZILSA-N
XLogP3.68
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine?
The IUPAC name of 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine (CID 131966613) is 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine.
What is the SMILES notation for 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine?
The canonical SMILES for 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine is [H]/N=C(\C)[C@]12C=CC=CC1C=C[C@@H]1C=CC=CC12.
What is the InChIKey of 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine?
The InChIKey is FXLKGVAMXNOOCB-GIYDWZILSA-N. The full InChI is InChI=1S/C16H17N/c1-12(17)16-11-5-4-7-14(16)10-9-13-6-2-3-8-15(13)16/h2-11,13-15,17H,1H3/b17-12+/t13-,14?,15?,16+/m0/s1.
What are the key properties of 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine?
1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine has a molecular weight of 223.32 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-8a,10a-dihydro-4bH-phenanthren-4a-yl]ethanimine is sourced from PubChem (CID 131966613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).